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In Vitro and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide
Ma,Rui1; Wong,Sin Wa1; Ge,Lilin1,2; Shaw,Chris3; Siu,Shirley W.I.4; Kwok,Hang Fai1
2020-03-27
Source PublicationMolecular Therapy - Oncolytics
Volume16Pages:7-19
AbstractAlthough the physicochemical properties of antimicrobial peptides (AMPs) and anticancer peptides (ACPs) are very similar, it remains unclear which specific parameter(s) of ACPs confer the major anticancer activity. By answering how to construct a short AMP/ACP that could easily be synthesized in the most cost effective way plus conferring a maximum anticancer effect is a very important scientific breakthrough in the development of protein/peptide drugs. In this study, an 18-amino-acids antimicrobial peptide, AcrAP1 (named AP1-Z1), was used as a template. Bioinformatics algorithms were then performed to design its six mutants (AP1-Z3a, AP1-Z3b, AP1-Z5a, AP1-Z5b, AP1-Z7, and AP1-Z9). After a series of in vitro experiments plus intensive computational analysis, the data demonstrated that AP1-Z5a and AP1-Z5b induced both apoptosis and anti-angiogenic effects to achieve the maximum anticancer activity. Specifically, the most effective mutant, AP1-Z5b, exhibited high selectivity for the charged membrane in molecular dynamics simulations. These findings clearly demonstrated that both charge and hydrophobicity play an important role and are necessary to reach an optimum equilibrium for optimizing the anticancer activity of AMPs. Overall, the present study provides a very crucial theoretical basis and important scientific evidence on the key physicochemical parameters of ACP drugs development.
Keywordangiogenesis anticancer peptides antimicrobial peptides apoptosis drug discovery and development molecular dynamics targeted therapy
DOI10.1016/j.omto.2019.12.001
URLView the original
Language英语
Scopus ID2-s2.0-85077074888
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Cited Times [WOS]:11   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Corresponding AuthorKwok,Hang Fai
Affiliation1.Cancer Centre,Faculty of Health Sciences,University of Macau,Avenida de Universidade,Taipa,China
2.State Key Laboratory Cultivation Base for TCM Quality and Efficacy,Nanjing University of Chinese Medicine,Qixia District,China
3.Natural Drug Discovery Group,School of Pharmacy,Medical Biology Centre,Queen's University,Belfast,BT9 7BL,United Kingdom
4.Department of Computer and Information Science,Faculty of Science and Technology University of Macau,Avenida de Universidade,Taipa,China
First Author AffilicationCancer Centre
Corresponding Author AffilicationCancer Centre
Recommended Citation
GB/T 7714
Ma,Rui,Wong,Sin Wa,Ge,Lilin,et al. In Vitro and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide[J]. Molecular Therapy - Oncolytics,2020,16:7-19.
APA Ma,Rui,Wong,Sin Wa,Ge,Lilin,Shaw,Chris,Siu,Shirley W.I.,&Kwok,Hang Fai.(2020).In Vitro and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide.Molecular Therapy - Oncolytics,16,7-19.
MLA Ma,Rui,et al."In Vitro and MD Simulation Study to Explore Physicochemical Parameters for Antibacterial Peptide to Become Potent Anticancer Peptide".Molecular Therapy - Oncolytics 16(2020):7-19.
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